• 文献标题:   Structures and electronic states of fluorinated graphene
  • 文献类型:   Article
  • 作  者:   TACHIKAWA H, IYAMA T
  • 作者关键词:   carbon nanomaterial, density functional theory, fluorinated graphene, functionalized graphene
  • 出版物名称:   SOLID STATE SCIENCES
  • ISSN:   1293-2558 EI 1873-3085
  • 通讯作者地址:   Hokkaido Univ
  • 被引频次:   10
  • DOI:   10.1016/j.solidstatesciences.2013.12.014
  • 出版年:   2014

▎ 摘  要

Functionalized graphenes have been utilized as electronic devices and energy materials. In the present paper, the effects of fluorine-termination of graphene edge on the structures and electronic states of graphene have been investigated by means of density functional theory (OFT) method. It was found that the ionization potential (Ip) and electron affinity of graphene (EA) are blue-shifted by the F-substitution. On the other hand, the excitation energy was red-shifted. The drastic change shows a possibility as electronic devices such as field-effect transistors. The drastic change of electronic states caused by the F-substitution of graphene edge was discussed on the basis of the theoretical results. (C) 2013 Elsevier Masson SAS. All rights reserved.